3-(3-chloro-4-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 7468
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: c1c(c(cc(c1)/C=C/C(=O)O)Cl)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: OYFKFZBXVYKVCD-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid; (2E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid; (2E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-Chloro-4-fluorocinnamic acid

Database IDs

• CAS Number: 155814-22-5
• MDL Number: MFCD01631393
• PubChem SID: 160970775
• PubChem CID: 2063883

CALCULATED PROPERTIES

• Acid pKa: 3.3601413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.757195
• LogD (pH = 7.4): -0.5298172
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.862911 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false